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tert-butyl 3-{4-[2-({9-[(3aR,4R,6S,6aS)-6-(ethylcarbamoyl)-2,2-dimethyl-tetrahydro-2H-furo[3,4-d][1,3]dioxol-4-yl]-6-amino-9H-purin-2-yl}amino)ethyl]phenyl}propanoate
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ChemBase ID:
163186
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Molecular Formular:
C30H41N7O6
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Molecular Mass:
595.68984
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Monoisotopic Mass:
595.31183207
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SMILES and InChIs
SMILES:
n1c(nc2c(c1N)ncn2[C@H]1[C@H]2[C@@H]([C@H](O1)C(=O)NCC)OC(O2)(C)C)NCCc1ccc(cc1)CCC(=O)OC(C)(C)C
Canonical SMILES:
CCNC(=O)[C@H]1O[C@H]([C@H]2[C@@H]1OC(O2)(C)C)n1cnc2c1nc(NCCc1ccc(cc1)CCC(=O)OC(C)(C)C)nc2N
InChI:
InChI=1S/C30H41N7O6/c1-7-32-26(39)22-21-23(43-30(5,6)42-21)27(40-22)37-16-34-20-24(31)35-28(36-25(20)37)33-15-14-18-10-8-17(9-11-18)12-13-19(38)41-29(2,3)4/h8-11,16,21-23,27H,7,12-15H2,1-6H3,(H,32,39)(H3,31,33,35,36)/t21-,22+,23-,27-/m1/s1
InChIKey:
HTABKEQHHQHYFD-QSGNWFJVSA-N
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Cite this record
CBID:163186 http://www.chembase.cn/molecule-163186.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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tert-butyl 3-{4-[2-({9-[(3aR,4R,6S,6aS)-6-(ethylcarbamoyl)-2,2-dimethyl-tetrahydro-2H-furo[3,4-d][1,3]dioxol-4-yl]-6-amino-9H-purin-2-yl}amino)ethyl]phenyl}propanoate
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IUPAC Traditional name
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tert-butyl 3-{4-[2-({9-[(3aR,4R,6S,6aS)-6-(ethylcarbamoyl)-2,2-dimethyl-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-6-aminopurin-2-yl}amino)ethyl]phenyl}propanoate
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Synonyms
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4-[2-[[6-Amino-9-[N-ethyl-2,3-O-(1-methylethylidene)-β-D-ribofuranuronamidosyl]-9H-purin-2-yl]amino]ethyl]benzenepropanoic Acid 1,1-Dimethylethyl Ester
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2-[[4-[2-(tert-Butoxycarbonyl)ethyl]phenylethyl]amino]2',3'-O-isopropylideneadenosine-5'-N-ethylcarboxamide
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CAS Number
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PubChem SID
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PubChem CID
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
Data Source
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Data ID
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Price
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TRC
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CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
Acid pKa
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14.380196
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H Acceptors
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10
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H Donor
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3
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LogD (pH = 5.5)
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3.1520271
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LogD (pH = 7.4)
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3.1521442
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Log P
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3.1521459
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Molar Refractivity
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160.7282 cm3
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Polarizability
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61.63443 Å3
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Polar Surface Area
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164.74 Å2
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Rotatable Bonds
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12
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Lipinski's Rule of Five
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false
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DETAILS
DETAILS
TRC
PATENTS
PATENTS
PubChem Patent
Google Patent